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BioLiP

PDB CCD ID: NN1
Number of entries in BioLiP: 1
Chemical formula: C21 H27 Cl F N O4 S
InChI: InChI=1S/C21H27ClFNO4S/c1-20(2,28-17-5-4-15(23)8-16(17)22)19(25)24-18-13-6-12-7-14(18)11-21(9-12,10-13)29(3,26)27/h4-5,8,12-14,18H,6-7,9-11H2,1-3H3,(H,24,25)/t12-,13-,14+,18-,21-
InChIKey: ULLPKOZNMAWTIP-JGSHYQHOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C(=O)NC1[C@H]2CC3C[C@@H]1CC(C3)(C2)S(=O)(=O)C)Oc4ccc(cc4Cl)F
CACTVS 3.341CC(C)(Oc1ccc(F)cc1Cl)C(=O)NC2[CH]3CC4C[CH]2CC(C4)(C3)[S](C)(=O)=O
CACTVS 3.341CC(C)(Oc1ccc(F)cc1Cl)C(=O)NC2[C@H]3CC4C[C@@H]2CC(C4)(C3)[S](C)(=O)=O
OpenEye OEToolkits 1.5.0CC(C)(C(=O)NC1C2CC3CC1CC(C3)(C2)S(=O)(=O)C)Oc4ccc(cc4Cl)F
ACDLabs 10.04Fc4ccc(OC(C(=O)NC2C1CC3CC(C1)(CC2C3)S(=O)(=O)C)(C)C)c(Cl)c4
Name:2-(2-CHLORO-4-FLUOROPHENOXY)-2-METHYL-N-[(1R,2S,3S,5S,7S)-5-(METHYLSULFONYL)-2-ADAMANTYL]PROPANAMIDE
DrugBank: DB08277
ZINC: ZINC000100036563
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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